GENERAL INFO

Title: imazalil_CONF65_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215285
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H14Cl2N2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1647.27901957 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1647.27901957 Eh
Zero-point correction 0.255035 Eh
Thermal correction to Energy 0.272983 Eh
Thermal correction to Enthalpy 0.273927 Eh
Thermal correction to Gibbs Free Energy 0.205284 Eh
Sum of electronic and zero-point Energies -1647.023984 Eh
Sum of electronic and thermal Energies -1647.006037 Eh
Sum of electronic and thermal Enthalpies -1647.005093 Eh
Sum of electronic and thermal Free Energies -1647.073736 Eh

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -1647.27901957 Eh

Energy Value Units
HF -1647.2790196 Eh

JOB |

Energies

Energy Value Units
SCF Done: -1647.27901957 Eh

Energy Value Units
HF -1647.2790196 Eh

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1647.34079215 Eh

Energy Value Units
HF -1647.3407922 Eh

Report data Creative Commons License
This HTML file Creative Commons License